USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 183 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ -124:sc= 0.142 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -7.77! K(o=-7.8!,f=-2.3) USER MOD Single : A 6 ASN : amide:sc= 0 K(o=0,f=-1.2!) USER MOD Single : A 12 HIS : no HD1:sc= 0.381 K(o=0.38,f=-2.5!) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 139:sc= -1.2 (180deg=-2.58!) USER MOD Single : A 21 LYS NZ :NH3+ -168:sc= 0.812 (180deg=0.604) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 6.969 8.596 -6.085 1.00 0.00 N ATOM 2 CA ALA A 1 6.907 7.127 -6.046 1.00 0.00 C ATOM 3 C ALA A 1 5.456 6.664 -5.963 1.00 0.00 C ATOM 4 O ALA A 1 4.532 7.480 -6.065 1.00 0.00 O ATOM 5 CB ALA A 1 7.731 6.607 -4.877 1.00 0.00 C ATOM 0 H1 ALA A 1 7.491 8.899 -6.932 1.00 0.00 H new ATOM 0 H2 ALA A 1 6.004 8.983 -6.115 1.00 0.00 H new ATOM 0 H3 ALA A 1 7.456 8.946 -5.235 1.00 0.00 H new ATOM 0 HA ALA A 1 7.331 6.719 -6.964 1.00 0.00 H new ATOM 0 HB1 ALA A 1 7.682 5.518 -4.853 1.00 0.00 H new ATOM 0 HB2 ALA A 1 8.768 6.921 -4.995 1.00 0.00 H new ATOM 0 HB3 ALA A 1 7.334 7.009 -3.945 1.00 0.00 H new ATOM 13 N LEU A 2 5.256 5.358 -6.119 1.00 0.00 N ATOM 14 CA LEU A 2 3.978 4.809 -6.579 1.00 0.00 C ATOM 15 C LEU A 2 3.927 3.326 -6.188 1.00 0.00 C ATOM 16 O LEU A 2 4.718 2.922 -5.313 1.00 0.00 O ATOM 17 CB LEU A 2 3.801 5.094 -8.062 1.00 0.00 C ATOM 18 CG LEU A 2 4.929 5.724 -8.856 1.00 0.00 C ATOM 19 CD1 LEU A 2 4.865 5.220 -10.295 1.00 0.00 C ATOM 20 CD2 LEU A 2 4.841 7.245 -8.838 1.00 0.00 C ATOM 0 H LEU A 2 5.968 4.652 -5.932 1.00 0.00 H new ATOM 0 HA LEU A 2 3.124 5.287 -6.099 1.00 0.00 H new ATOM 0 HB2 LEU A 2 3.553 4.149 -8.546 1.00 0.00 H new ATOM 0 HB3 LEU A 2 2.931 5.743 -8.165 1.00 0.00 H new ATOM 0 HG LEU A 2 5.877 5.440 -8.398 1.00 0.00 H new ATOM 0 HD11 LEU A 2 5.673 5.668 -10.874 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.970 4.135 -10.306 1.00 0.00 H new ATOM 0 HD13 LEU A 2 3.907 5.496 -10.735 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.664 7.664 -9.416 1.00 0.00 H new ATOM 0 HD22 LEU A 2 3.893 7.560 -9.275 1.00 0.00 H new ATOM 0 HD23 LEU A 2 4.902 7.601 -7.810 1.00 0.00 H new ATOM 32 N CYS A 3 2.811 2.658 -6.485 1.00 0.00 N ATOM 33 CA CYS A 3 2.360 1.510 -5.679 1.00 0.00 C ATOM 34 C CYS A 3 3.491 0.436 -5.637 1.00 0.00 C ATOM 35 O CYS A 3 3.379 -0.543 -6.402 1.00 0.00 O ATOM 36 CB CYS A 3 1.010 1.004 -6.069 1.00 0.00 C ATOM 37 SG CYS A 3 0.389 -0.522 -5.207 1.00 0.00 S ATOM 0 H CYS A 3 2.203 2.886 -7.271 1.00 0.00 H new ATOM 0 HA CYS A 3 2.193 1.836 -4.652 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.289 1.804 -5.901 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.021 0.805 -7.141 1.00 0.00 H new ATOM 42 N ASN A 4 3.846 0.217 -4.349 1.00 0.00 N ATOM 43 CA ASN A 4 4.566 -0.981 -3.924 1.00 0.00 C ATOM 44 C ASN A 4 3.960 -1.526 -2.642 1.00 0.00 C ATOM 45 O ASN A 4 4.277 -1.051 -1.549 1.00 0.00 O ATOM 46 CB ASN A 4 6.045 -0.552 -3.675 1.00 0.00 C ATOM 47 CG ASN A 4 7.037 -1.523 -4.237 1.00 0.00 C ATOM 48 OD1 ASN A 4 7.722 -1.230 -5.242 1.00 0.00 O ATOM 49 ND2 ASN A 4 6.965 -2.783 -3.786 1.00 0.00 N ATOM 0 H ASN A 4 3.638 0.866 -3.590 1.00 0.00 H new ATOM 0 HA ASN A 4 4.506 -1.763 -4.681 1.00 0.00 H new ATOM 0 HB2 ASN A 4 6.213 0.429 -4.119 1.00 0.00 H new ATOM 0 HB3 ASN A 4 6.212 -0.449 -2.603 1.00 0.00 H new ATOM 0 HD21 ASN A 4 7.475 -3.526 -4.264 1.00 0.00 H new ATOM 0 HD22 ASN A 4 6.400 -2.999 -2.965 1.00 0.00 H new ATOM 56 N CYS A 5 3.114 -2.550 -2.773 1.00 0.00 N ATOM 57 CA CYS A 5 2.656 -3.294 -1.592 1.00 0.00 C ATOM 58 C CYS A 5 3.854 -3.943 -0.900 1.00 0.00 C ATOM 59 O CYS A 5 3.787 -4.257 0.293 1.00 0.00 O ATOM 60 CB CYS A 5 1.428 -4.062 -1.768 1.00 0.00 C ATOM 61 SG CYS A 5 0.900 -5.281 -0.474 1.00 0.00 S ATOM 0 H CYS A 5 2.738 -2.879 -3.662 1.00 0.00 H new ATOM 0 HA CYS A 5 2.258 -2.598 -0.853 1.00 0.00 H new ATOM 0 HB2 CYS A 5 0.614 -3.347 -1.891 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.519 -4.607 -2.708 1.00 0.00 H new ATOM 66 N ASN A 6 4.999 -3.858 -1.558 1.00 0.00 N ATOM 67 CA ASN A 6 6.199 -4.518 -1.044 1.00 0.00 C ATOM 68 C ASN A 6 7.129 -3.519 -0.383 1.00 0.00 C ATOM 69 O ASN A 6 7.889 -3.891 0.536 1.00 0.00 O ATOM 70 CB ASN A 6 6.802 -5.368 -2.164 1.00 0.00 C ATOM 71 CG ASN A 6 7.488 -6.624 -1.691 1.00 0.00 C ATOM 72 OD1 ASN A 6 8.707 -6.635 -1.447 1.00 0.00 O ATOM 73 ND2 ASN A 6 6.755 -7.744 -1.707 1.00 0.00 N ATOM 0 H ASN A 6 5.128 -3.350 -2.433 1.00 0.00 H new ATOM 0 HA ASN A 6 5.965 -5.210 -0.235 1.00 0.00 H new ATOM 0 HB2 ASN A 6 6.011 -5.641 -2.862 1.00 0.00 H new ATOM 0 HB3 ASN A 6 7.520 -4.762 -2.717 1.00 0.00 H new ATOM 0 HD21 ASN A 6 7.195 -8.644 -1.515 1.00 0.00 H new ATOM 0 HD22 ASN A 6 5.757 -7.697 -1.911 1.00 0.00 H new ATOM 80 N ARG A 7 6.874 -2.244 -0.604 1.00 0.00 N ATOM 81 CA ARG A 7 7.232 -1.199 0.421 1.00 0.00 C ATOM 82 C ARG A 7 5.951 -0.906 1.199 1.00 0.00 C ATOM 83 O ARG A 7 4.906 -1.542 0.909 1.00 0.00 O ATOM 84 CB ARG A 7 7.706 0.027 -0.369 1.00 0.00 C ATOM 85 CG ARG A 7 9.127 0.460 -0.060 1.00 0.00 C ATOM 86 CD ARG A 7 10.090 -0.661 -0.325 1.00 0.00 C ATOM 87 NE ARG A 7 9.837 -1.298 -1.608 1.00 0.00 N ATOM 88 CZ ARG A 7 9.707 -2.618 -1.757 1.00 0.00 C ATOM 89 NH1 ARG A 7 10.079 -3.463 -0.795 1.00 0.00 N ATOM 90 NH2 ARG A 7 9.409 -3.111 -2.961 1.00 0.00 N ATOM 0 H ARG A 7 6.434 -1.882 -1.450 1.00 0.00 H new ATOM 0 HA ARG A 7 8.013 -1.502 1.119 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.629 -0.190 -1.434 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.033 0.859 -0.164 1.00 0.00 H new ATOM 0 HG2 ARG A 7 9.390 1.325 -0.669 1.00 0.00 H new ATOM 0 HG3 ARG A 7 9.200 0.771 0.982 1.00 0.00 H new ATOM 0 HD2 ARG A 7 11.110 -0.277 -0.305 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.013 -1.402 0.470 1.00 0.00 H new ATOM 0 HE ARG A 7 9.755 -0.707 -2.435 1.00 0.00 H new ATOM 0 HH11 ARG A 7 10.472 -3.104 0.075 1.00 0.00 H new ATOM 0 HH12 ARG A 7 9.971 -4.468 -0.929 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.284 -2.481 -3.753 1.00 0.00 H new ATOM 0 HH22 ARG A 7 9.307 -4.118 -3.089 1.00 0.00 H new ATOM 104 N ILE A 8 6.177 -0.570 2.491 1.00 0.00 N ATOM 105 CA ILE A 8 5.067 -0.474 3.430 1.00 0.00 C ATOM 106 C ILE A 8 5.110 0.862 4.177 1.00 0.00 C ATOM 107 O ILE A 8 4.544 0.970 5.274 1.00 0.00 O ATOM 108 CB ILE A 8 4.976 -1.718 4.364 1.00 0.00 C ATOM 109 CG1 ILE A 8 3.557 -1.777 5.008 1.00 0.00 C ATOM 110 CG2 ILE A 8 5.309 -3.047 3.640 1.00 0.00 C ATOM 111 CD1 ILE A 8 2.399 -1.802 3.980 1.00 0.00 C ATOM 0 H ILE A 8 7.096 -0.369 2.886 1.00 0.00 H new ATOM 0 HA ILE A 8 4.135 -0.485 2.866 1.00 0.00 H new ATOM 0 HB ILE A 8 5.732 -1.603 5.140 1.00 0.00 H new ATOM 0 HG12 ILE A 8 3.491 -2.666 5.636 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.430 -0.914 5.662 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.228 -3.875 4.344 1.00 0.00 H new ATOM 0 HG22 ILE A 8 4.609 -3.199 2.819 1.00 0.00 H new ATOM 0 HG23 ILE A 8 6.325 -3.003 3.247 1.00 0.00 H new ATOM 0 HD11 ILE A 8 1.446 -1.843 4.507 1.00 0.00 H new ATOM 0 HD12 ILE A 8 2.437 -0.901 3.368 1.00 0.00 H new ATOM 0 HD13 ILE A 8 2.499 -2.679 3.341 1.00 0.00 H new ATOM 123 N ILE A 9 5.352 1.931 3.414 1.00 0.00 N ATOM 124 CA ILE A 9 4.727 3.238 3.692 1.00 0.00 C ATOM 125 C ILE A 9 3.939 3.666 2.442 1.00 0.00 C ATOM 126 O ILE A 9 4.552 4.114 1.463 1.00 0.00 O ATOM 127 CB ILE A 9 5.810 4.273 4.112 1.00 0.00 C ATOM 128 CG1 ILE A 9 7.052 4.143 3.182 1.00 0.00 C ATOM 129 CG2 ILE A 9 5.294 5.730 4.162 1.00 0.00 C ATOM 130 CD1 ILE A 9 8.201 3.285 3.760 1.00 0.00 C ATOM 0 H ILE A 9 5.971 1.924 2.603 1.00 0.00 H new ATOM 0 HA ILE A 9 4.032 3.172 4.529 1.00 0.00 H new ATOM 0 HB ILE A 9 6.095 4.036 5.137 1.00 0.00 H new ATOM 0 HG12 ILE A 9 6.735 3.711 2.233 1.00 0.00 H new ATOM 0 HG13 ILE A 9 7.434 5.141 2.966 1.00 0.00 H new ATOM 0 HG21 ILE A 9 6.105 6.393 4.462 1.00 0.00 H new ATOM 0 HG22 ILE A 9 4.933 6.022 3.176 1.00 0.00 H new ATOM 0 HG23 ILE A 9 4.480 5.803 4.883 1.00 0.00 H new ATOM 0 HD11 ILE A 9 9.023 3.249 3.046 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.550 3.726 4.694 1.00 0.00 H new ATOM 0 HD13 ILE A 9 7.841 2.274 3.949 1.00 0.00 H new ATOM 142 N ILE A 10 2.740 3.109 2.324 1.00 0.00 N ATOM 143 CA ILE A 10 2.132 2.843 0.992 1.00 0.00 C ATOM 144 C ILE A 10 1.661 4.146 0.411 1.00 0.00 C ATOM 145 O ILE A 10 1.496 5.165 1.153 1.00 0.00 O ATOM 146 CB ILE A 10 1.587 1.462 0.912 1.00 0.00 C ATOM 147 CG1 ILE A 10 0.218 0.802 1.111 1.00 0.00 C ATOM 148 CG2 ILE A 10 2.157 0.658 -0.334 1.00 0.00 C ATOM 149 CD1 ILE A 10 0.354 -0.719 1.561 1.00 0.00 C ATOM 0 H ILE A 10 2.161 2.829 3.116 1.00 0.00 H new ATOM 0 HA ILE A 10 2.678 2.607 0.078 1.00 0.00 H new ATOM 0 HB ILE A 10 1.880 1.476 1.962 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.346 1.354 1.863 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.350 0.857 0.182 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.728 -0.344 -0.347 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.892 1.178 -1.255 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.242 0.588 -0.256 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.639 -1.150 1.691 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.895 -1.278 0.797 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.899 -0.772 2.503 1.00 0.00 H new ATOM 161 N PRO A 11 2.065 4.431 -0.870 1.00 0.00 N ATOM 162 CA PRO A 11 1.224 5.441 -1.590 1.00 0.00 C ATOM 163 C PRO A 11 -0.190 4.869 -1.765 1.00 0.00 C ATOM 164 O PRO A 11 -0.327 3.625 -1.483 1.00 0.00 O ATOM 165 CB PRO A 11 2.226 5.632 -2.718 1.00 0.00 C ATOM 166 CG PRO A 11 2.793 4.283 -3.010 1.00 0.00 C ATOM 167 CD PRO A 11 2.601 3.450 -1.760 1.00 0.00 C ATOM 0 HA PRO A 11 0.910 6.408 -1.196 1.00 0.00 H new ATOM 0 HB2 PRO A 11 1.742 6.049 -3.601 1.00 0.00 H new ATOM 0 HB3 PRO A 11 3.012 6.329 -2.426 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.287 3.826 -3.861 1.00 0.00 H new ATOM 0 HG3 PRO A 11 3.849 4.355 -3.269 1.00 0.00 H new ATOM 0 HD2 PRO A 11 1.916 2.617 -1.919 1.00 0.00 H new ATOM 0 HD3 PRO A 11 3.538 3.028 -1.396 1.00 0.00 H new ATOM 175 N HIS A 12 -1.196 5.684 -1.399 1.00 0.00 N ATOM 176 CA HIS A 12 -2.299 5.219 -0.488 1.00 0.00 C ATOM 177 C HIS A 12 -3.499 4.772 -1.287 1.00 0.00 C ATOM 178 O HIS A 12 -4.255 3.849 -0.834 1.00 0.00 O ATOM 179 CB HIS A 12 -2.496 6.173 0.666 1.00 0.00 C ATOM 180 CG HIS A 12 -2.533 7.635 0.308 1.00 0.00 C ATOM 181 ND1 HIS A 12 -2.592 8.123 -0.971 1.00 0.00 N ATOM 182 CD2 HIS A 12 -2.261 8.704 1.106 1.00 0.00 C ATOM 183 CE1 HIS A 12 -2.307 9.418 -0.956 1.00 0.00 C ATOM 184 NE2 HIS A 12 -2.160 9.802 0.293 1.00 0.00 N ATOM 0 H HIS A 12 -1.283 6.653 -1.705 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.026 4.304 0.038 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -3.429 5.918 1.169 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -1.692 6.015 1.385 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -2.146 8.689 2.180 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -2.211 10.052 -1.825 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -1.998 10.759 0.605 1.00 0.00 H new ATOM 193 N MET A 13 -3.290 4.763 -2.624 1.00 0.00 N ATOM 194 CA MET A 13 -3.884 3.814 -3.559 1.00 0.00 C ATOM 195 C MET A 13 -3.397 2.400 -3.285 1.00 0.00 C ATOM 196 O MET A 13 -4.204 1.535 -2.864 1.00 0.00 O ATOM 197 CB MET A 13 -3.632 4.270 -4.999 1.00 0.00 C ATOM 198 CG MET A 13 -3.984 5.730 -5.155 1.00 0.00 C ATOM 199 SD MET A 13 -3.256 6.328 -6.719 1.00 0.00 S ATOM 200 CE MET A 13 -3.161 8.094 -6.362 1.00 0.00 C ATOM 0 H MET A 13 -2.683 5.442 -3.083 1.00 0.00 H new ATOM 0 HA MET A 13 -4.964 3.792 -3.415 1.00 0.00 H new ATOM 0 HB2 MET A 13 -2.586 4.111 -5.260 1.00 0.00 H new ATOM 0 HB3 MET A 13 -4.227 3.670 -5.687 1.00 0.00 H new ATOM 0 HG2 MET A 13 -5.066 5.861 -5.165 1.00 0.00 H new ATOM 0 HG3 MET A 13 -3.601 6.306 -4.313 1.00 0.00 H new ATOM 0 HE1 MET A 13 -2.735 8.616 -7.219 1.00 0.00 H new ATOM 0 HE2 MET A 13 -4.161 8.479 -6.162 1.00 0.00 H new ATOM 0 HE3 MET A 13 -2.529 8.255 -5.489 1.00 0.00 H new ATOM 210 N CYS A 14 -2.083 2.273 -3.060 1.00 0.00 N ATOM 211 CA CYS A 14 -1.498 1.012 -2.635 1.00 0.00 C ATOM 212 C CYS A 14 -2.094 0.563 -1.305 1.00 0.00 C ATOM 213 O CYS A 14 -1.716 -0.569 -0.841 1.00 0.00 O ATOM 214 CB CYS A 14 0.045 1.105 -2.536 1.00 0.00 C ATOM 215 SG CYS A 14 0.949 -0.306 -3.250 1.00 0.00 S ATOM 0 H CYS A 14 -1.411 3.033 -3.168 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.737 0.266 -3.393 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.372 2.017 -3.036 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.322 1.200 -1.486 1.00 0.00 H new ATOM 220 N TRP A 15 -2.229 1.557 -0.381 1.00 0.00 N ATOM 221 CA TRP A 15 -2.679 1.351 0.955 1.00 0.00 C ATOM 222 C TRP A 15 -4.004 0.471 0.939 1.00 0.00 C ATOM 223 O TRP A 15 -3.940 -0.736 1.084 1.00 0.00 O ATOM 224 CB TRP A 15 -3.108 2.602 1.702 1.00 0.00 C ATOM 225 CG TRP A 15 -2.122 3.563 2.230 1.00 0.00 C ATOM 226 CD1 TRP A 15 -0.767 3.606 2.018 1.00 0.00 C ATOM 227 CD2 TRP A 15 -2.404 4.605 3.198 1.00 0.00 C ATOM 228 NE1 TRP A 15 -0.184 4.428 2.976 1.00 0.00 N ATOM 229 CE2 TRP A 15 -1.167 5.211 3.515 1.00 0.00 C ATOM 230 CE3 TRP A 15 -3.588 5.265 3.552 1.00 0.00 C ATOM 231 CZ2 TRP A 15 -1.075 6.343 4.319 1.00 0.00 C ATOM 232 CZ3 TRP A 15 -3.496 6.418 4.306 1.00 0.00 C ATOM 233 CH2 TRP A 15 -2.269 6.892 4.765 1.00 0.00 C ATOM 0 H TRP A 15 -2.013 2.533 -0.587 1.00 0.00 H new ATOM 0 HA TRP A 15 -1.816 0.903 1.447 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -3.766 3.159 1.035 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -3.714 2.274 2.547 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -0.238 3.085 1.233 1.00 0.00 H new ATOM 0 HE1 TRP A 15 0.803 4.444 3.232 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -4.549 4.881 3.243 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -0.120 6.774 4.583 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.396 6.965 4.545 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -2.247 7.701 5.480 1.00 0.00 H new ATOM 244 N LYS A 16 -4.971 1.119 0.269 1.00 0.00 N ATOM 245 CA LYS A 16 -6.241 0.474 0.126 1.00 0.00 C ATOM 246 C LYS A 16 -6.123 -0.832 -0.658 1.00 0.00 C ATOM 247 O LYS A 16 -6.177 -1.830 0.209 1.00 0.00 O ATOM 248 CB LYS A 16 -7.356 1.341 -0.357 1.00 0.00 C ATOM 249 CG LYS A 16 -7.616 2.626 0.445 1.00 0.00 C ATOM 250 CD LYS A 16 -7.805 3.856 -0.419 1.00 0.00 C ATOM 251 CE LYS A 16 -7.804 5.145 0.300 1.00 0.00 C ATOM 252 NZ LYS A 16 -7.739 6.303 -0.595 1.00 0.00 N ATOM 0 H LYS A 16 -4.886 2.043 -0.155 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.542 0.230 1.145 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -7.150 1.619 -1.391 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.272 0.750 -0.362 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.504 2.486 1.061 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.780 2.795 1.124 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.013 3.877 -1.168 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.749 3.760 -0.955 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.705 5.215 0.910 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.955 5.173 0.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.741 7.177 -0.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.867 6.257 -1.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.563 6.298 -1.230 1.00 0.00 H new ATOM 266 N LYS A 17 -4.865 -0.967 -1.307 1.00 0.00 N ATOM 267 CA LYS A 17 -4.892 -2.174 -2.194 1.00 0.00 C ATOM 268 C LYS A 17 -3.756 -3.192 -1.981 1.00 0.00 C ATOM 269 O LYS A 17 -4.052 -4.413 -2.201 1.00 0.00 O ATOM 270 CB LYS A 17 -4.812 -1.663 -3.593 1.00 0.00 C ATOM 271 CG LYS A 17 -5.716 -2.145 -4.667 1.00 0.00 C ATOM 272 CD LYS A 17 -6.444 -1.014 -5.414 1.00 0.00 C ATOM 273 CE LYS A 17 -7.203 -0.090 -4.564 1.00 0.00 C ATOM 274 NZ LYS A 17 -7.439 1.213 -5.205 1.00 0.00 N ATOM 0 H LYS A 17 -4.025 -0.392 -1.245 1.00 0.00 H new ATOM 0 HA LYS A 17 -5.804 -2.723 -1.960 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -4.940 -0.582 -3.539 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.794 -1.847 -3.935 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.137 -2.728 -5.383 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -6.456 -2.817 -4.233 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -5.708 -0.441 -5.979 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -7.126 -1.459 -6.138 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.161 -0.543 -4.309 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.663 0.063 -3.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.979 1.825 -4.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.527 1.662 -5.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.978 1.075 -6.084 1.00 0.00 H new ATOM 288 N CYS A 18 -2.888 -2.884 -1.080 1.00 0.00 N ATOM 289 CA CYS A 18 -2.237 -3.832 -0.162 1.00 0.00 C ATOM 290 C CYS A 18 -3.320 -4.493 0.664 1.00 0.00 C ATOM 291 O CYS A 18 -3.440 -5.726 0.694 1.00 0.00 O ATOM 292 CB CYS A 18 -1.137 -3.131 0.590 1.00 0.00 C ATOM 293 SG CYS A 18 0.205 -4.250 1.124 1.00 0.00 S ATOM 0 H CYS A 18 -2.579 -1.923 -0.934 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.721 -4.646 -0.671 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.717 -2.348 -0.041 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.561 -2.641 1.466 1.00 0.00 H new ATOM 298 N GLY A 19 -4.443 -3.721 0.848 1.00 0.00 N ATOM 299 CA GLY A 19 -5.653 -4.243 1.456 1.00 0.00 C ATOM 300 C GLY A 19 -5.613 -3.702 2.995 1.00 0.00 C ATOM 301 O GLY A 19 -5.151 -4.499 3.805 1.00 0.00 O ATOM 0 H GLY A 19 -4.505 -2.740 0.574 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.542 -3.888 0.935 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.676 -5.332 1.420 1.00 0.00 H new ATOM 305 N LYS A 20 -5.226 -2.363 3.024 1.00 0.00 N ATOM 306 CA LYS A 20 -4.011 -1.969 3.747 1.00 0.00 C ATOM 307 C LYS A 20 -3.713 -0.530 3.910 1.00 0.00 C ATOM 308 O LYS A 20 -4.282 0.108 4.855 1.00 0.00 O ATOM 309 CB LYS A 20 -2.865 -2.766 3.044 1.00 0.00 C ATOM 310 CG LYS A 20 -1.532 -2.683 3.666 1.00 0.00 C ATOM 311 CD LYS A 20 -1.122 -3.916 4.490 1.00 0.00 C ATOM 312 CE LYS A 20 -2.130 -4.343 5.471 1.00 0.00 C ATOM 313 NZ LYS A 20 -2.543 -3.262 6.374 1.00 0.00 N ATOM 0 H LYS A 20 -5.730 -1.600 2.571 1.00 0.00 H new ATOM 0 HA LYS A 20 -4.146 -2.216 4.800 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.156 -3.815 2.999 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.785 -2.413 2.016 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.791 -2.525 2.882 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.503 -1.806 4.313 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.919 -4.743 3.810 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.191 -3.697 5.013 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.005 -4.723 4.943 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.730 -5.168 6.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.572 -3.307 6.521 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.057 -3.368 7.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.293 -2.344 5.954 1.00 0.00 H new ATOM 327 N LYS A 21 -2.483 -0.068 3.556 1.00 0.00 N ATOM 328 CA LYS A 21 -1.648 0.862 4.209 1.00 0.00 C ATOM 329 C LYS A 21 -0.669 0.188 5.231 1.00 0.00 C ATOM 330 O LYS A 21 -0.931 0.129 6.433 1.00 0.00 O ATOM 331 CB LYS A 21 -2.301 2.028 4.926 1.00 0.00 C ATOM 332 CG LYS A 21 -1.398 3.062 5.572 1.00 0.00 C ATOM 333 CD LYS A 21 -1.129 2.852 7.049 1.00 0.00 C ATOM 334 CE LYS A 21 -0.992 4.104 7.824 1.00 0.00 C ATOM 335 NZ LYS A 21 -0.068 5.053 7.190 1.00 0.00 N ATOM 0 H LYS A 21 -2.042 -0.405 2.700 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.129 1.280 3.346 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.941 2.544 4.210 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.951 1.622 5.701 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.445 3.070 5.043 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -1.845 4.047 5.437 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.941 2.262 7.474 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -0.216 2.267 7.161 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -1.971 4.571 7.932 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.637 3.870 8.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.154 5.819 7.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.808 4.560 6.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -0.511 5.453 6.339 1.00 0.00 H new HETATM 349 N NH2 A 22 0.594 0.199 4.781 1.00 0.00 N TER 352 NH2 A 22